smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC[N@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCC(C[NH+]2CCOCC2)CC1 ZINC001504853818 1071760161 /nfs/dbraw/zinc/76/01/61/1071760161.db2.gz IQQUDBPMWQUVJY-UHFFFAOYSA-N 2 0 467.618 1.944 20 30 JDEDRP COCC[N@@H+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2CC2([NH+](C)C)CCOCC2)C[C@@H]1C ZINC001504927420 1071922535 /nfs/dbraw/zinc/92/25/35/1071922535.db2.gz WSHIRDHJNVJRIL-NRFANRHFSA-N 2 0 497.644 1.996 20 30 JDEDRP C#CCN(CC)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1C[C@@]1(O)CC[N@H+](C)C1 ZINC001507693374 1072763636 /nfs/dbraw/zinc/76/36/36/1072763636.db2.gz AQXLUPMMUKAZLF-RUZDIDTESA-N 2 0 451.619 1.169 20 30 JDEDRP CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@H](NC(=O)NCCC[NH+]2CCN(c3cc[nH+]cc3)CC2)C1 ZINC001477661130 1069841877 /nfs/dbraw/zinc/84/18/77/1069841877.db2.gz TUCLBFNVKYROOJ-UYAOXDASSA-N 2 0 457.579 1.652 20 30 JDEDRP CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H](NC(=O)NCCC[NH+]2CCN(c3cc[nH+]cc3)CC2)C1 ZINC001477661128 1069841972 /nfs/dbraw/zinc/84/19/72/1069841972.db2.gz TUCLBFNVKYROOJ-QUCCMNQESA-N 2 0 457.579 1.652 20 30 JDEDRP CC(C)(C)OC(=O)N1C[C@H](NC(=O)NCCC[NH+]2CCN(c3cc[nH+]cc3)CC2)[C@@H](C#N)C1 ZINC001477661126 1069842075 /nfs/dbraw/zinc/84/20/75/1069842075.db2.gz TUCLBFNVKYROOJ-ICSRJNTNSA-N 2 0 457.579 1.652 20 30 JDEDRP CCOCC[N@@H+]1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@@]2(O)CC[NH+](C)C2)C[C@H]1CC ZINC001503218701 1071170258 /nfs/dbraw/zinc/17/02/58/1071170258.db2.gz POBHWMGCDWHDBK-RCZVLFRGSA-N 2 0 467.618 1.820 20 30 JDEDRP CCOCC[N@@H+]1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@@]2(O)CC[NH+](C)C2)C[C@@H]1CC ZINC001503218705 1071170547 /nfs/dbraw/zinc/17/05/47/1071170547.db2.gz POBHWMGCDWHDBK-WIOPSUGQSA-N 2 0 467.618 1.820 20 30 JDEDRP CCOCC[N@@H+]1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@]2(O)CC[NH+](C)C2)C[C@H]1CC ZINC001503218703 1071170997 /nfs/dbraw/zinc/17/09/97/1071170997.db2.gz POBHWMGCDWHDBK-RDGATRHJSA-N 2 0 467.618 1.820 20 30 JDEDRP COCC[N@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@H](N2CC[NH+](C(C)C)CC2)C1 ZINC001504853995 1071760035 /nfs/dbraw/zinc/76/00/35/1071760035.db2.gz LILIRCJYWMAHEK-DEOSSOPVSA-N 2 0 480.661 2.000 20 30 JDEDRP C#CCN(CC#C)c1nnc(Cc2cccnc2)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001507652335 1072741851 /nfs/dbraw/zinc/74/18/51/1072741851.db2.gz ZYFFBSLHWYYATK-UHFFFAOYSA-N 2 0 454.582 1.944 20 30 JDEDRP C#CCN(CC)c1nnc(CN2CCCC2=O)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001507694506 1072763601 /nfs/dbraw/zinc/76/36/01/1072763601.db2.gz NCJCAJBYTYVSLC-UHFFFAOYSA-N 2 0 450.591 1.467 20 30 JDEDRP C[C@H](C#N)CN(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1C[C@@]1(O)CC[N@H+](C)C1 ZINC001508428423 1073222676 /nfs/dbraw/zinc/22/26/76/1073222676.db2.gz VEEXFVPVMQFXSC-PXDATVDWSA-N 2 0 466.634 1.305 20 30 JDEDRP CC(C)(C)OC(=O)N1C[C@H](C#N)[C@H](NC(=O)NCCC[NH+]2CCN(c3cc[nH+]cc3)CC2)C1 ZINC001477661123 1069841843 /nfs/dbraw/zinc/84/18/43/1069841843.db2.gz TUCLBFNVKYROOJ-AZUAARDMSA-N 2 0 457.579 1.652 20 30 JDEDRP CC[NH+]1CCN([C@H]2CCN(c3nnc(-c4ccc(C#N)cc4)n3CC[N@H+](C)CCOC)C2)CC1 ZINC001502334879 1070190068 /nfs/dbraw/zinc/19/00/68/1070190068.db2.gz UMBDKHBJYMVXPY-QHCPKHFHSA-N 2 0 466.634 1.611 20 30 JDEDRP N#Cc1cccc(C[NH+]2CCC(NC(=O)N[C@H]3CCC[N@H+](CCN4CCOCC4)C3)CC2)c1 ZINC001470671651 1068801060 /nfs/dbraw/zinc/80/10/60/1068801060.db2.gz IVGAKVYLFWUKEX-DEOSSOPVSA-N 2 0 454.619 1.618 20 30 JDEDRP C[C@@H](C#N)CN(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1C[C@@]1(O)CC[N@H+](C)C1 ZINC001508428427 1073223005 /nfs/dbraw/zinc/22/30/05/1073223005.db2.gz VEEXFVPVMQFXSC-SQJMNOBHSA-N 2 0 466.634 1.305 20 30 JDEDRP CC(C)NC(=O)c1nnc(N(C)[C@H](C)CC#N)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001509580453 1073701534 /nfs/dbraw/zinc/70/15/34/1073701534.db2.gz WIMREGXWDGCURT-LJQANCHMSA-N 2 0 453.595 1.762 20 30 JDEDRP C#CCN(CC)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1C[C@]1(O)CC[N@H+](C)C1 ZINC001507693375 1072763784 /nfs/dbraw/zinc/76/37/84/1072763784.db2.gz AQXLUPMMUKAZLF-VWLOTQADSA-N 2 0 451.619 1.169 20 30 JDEDRP CC[NH+]1CCN([C@@H]2CCN(c3nnc(-c4ccc(C#N)cc4)n3CCOCC[NH+](C)C)C2)CC1 ZINC001502334838 1070189910 /nfs/dbraw/zinc/18/99/10/1070189910.db2.gz SOWVHCGCOMAJHD-HSZRJFAPSA-N 2 0 466.634 1.611 20 30 JDEDRP CC[NH+]1CCN([C@H]2CCN(c3nnc(-c4ccc(C#N)cc4)n3CCOCC[NH+](C)C)C2)CC1 ZINC001502334839 1070190432 /nfs/dbraw/zinc/19/04/32/1070190432.db2.gz SOWVHCGCOMAJHD-QHCPKHFHSA-N 2 0 466.634 1.611 20 30 JDEDRP N#Cc1cccc(C[NH+]2CCC(NC(=O)N[C@@H]3CCC[N@H+](CCN4CCOCC4)C3)CC2)c1 ZINC001470671654 1068801037 /nfs/dbraw/zinc/80/10/37/1068801037.db2.gz IVGAKVYLFWUKEX-XMMPIXPASA-N 2 0 454.619 1.618 20 30 JDEDRP CC(C)NC(=O)c1nnc(N(C)[C@@H](C)CC#N)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001509580449 1073701677 /nfs/dbraw/zinc/70/16/77/1073701677.db2.gz WIMREGXWDGCURT-IBGZPJMESA-N 2 0 453.595 1.762 20 30 JDEDRP CC[NH+](CC)CC(=O)N1CCN(c2nnc(-c3ccc(C#N)cc3)n2CC[NH+]2CCCC2)CC1 ZINC001501901131 1069763322 /nfs/dbraw/zinc/76/33/22/1069763322.db2.gz FPVJITZDFHRMQZ-UHFFFAOYSA-N 2 0 464.618 1.903 20 30 JDEDRP CCOCC[N@@H+]1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@]2(O)CC[NH+](C)C2)C[C@@H]1CC ZINC001503218696 1071170377 /nfs/dbraw/zinc/17/03/77/1071170377.db2.gz POBHWMGCDWHDBK-DHLKQENFSA-N 2 0 467.618 1.820 20 30 JDEDRP COCC[N@@H+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2CC2([NH+](C)C)CCOCC2)C[C@H]1C ZINC001504927422 1071922952 /nfs/dbraw/zinc/92/29/52/1071922952.db2.gz WSHIRDHJNVJRIL-OAQYLSRUSA-N 2 0 497.644 1.996 20 30 JDEDRP C#CCN(C)c1nnc(CNC(=O)c2cccs2)n1CCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC001507619003 1072642612 /nfs/dbraw/zinc/64/26/12/1072642612.db2.gz WKAPIZBMRZFLBV-UHFFFAOYSA-N 2 0 478.626 1.946 20 30 JDEDRP CC(C)C[NH+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2C[C@@]2(O)CC[N@H+](C)C2)CC1 ZINC001509434170 1073616132 /nfs/dbraw/zinc/61/61/32/1073616132.db2.gz SJXKQBLUQJLINM-XMMPIXPASA-N 2 0 453.591 1.573 20 30 JDEDRP CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)N2C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C2)cc1 ZINC001476005972 1069586827 /nfs/dbraw/zinc/58/68/27/1069586827.db2.gz CBYALAXDQKLISK-LOLMUTCCSA-N 2 0 464.636 1.703 20 30 JDEDRP Cn1cc(-c2nnc(N3CCC[N@H+](Cc4ccc(C#N)cc4)CC3)n2CCOCC[NH+](C)C)cn1 ZINC001503403998 1071670313 /nfs/dbraw/zinc/67/03/13/1071670313.db2.gz CEIMNUMMWOFSQN-UHFFFAOYSA-N 2 0 477.617 1.841 20 30 JDEDRP COCC[N@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC001504853609 1071759315 /nfs/dbraw/zinc/75/93/15/1071759315.db2.gz HNJPZVZLJPFHDT-UHFFFAOYSA-N 2 0 480.617 1.139 20 30 JDEDRP CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C1 ZINC001471107140 1068835921 /nfs/dbraw/zinc/83/59/21/1068835921.db2.gz FKMOKKICSCIXBU-GGPKGHCWSA-N 2 0 463.648 1.338 20 30 JDEDRP C[C@@H](C#N)CN(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1C[C@]1(O)CC[N@H+](C)C1 ZINC001508428418 1073222903 /nfs/dbraw/zinc/22/29/03/1073222903.db2.gz VEEXFVPVMQFXSC-OFVILXPXSA-N 2 0 466.634 1.305 20 30 JDEDRP CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)N2C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C2)cc1 ZINC001476005971 1069586665 /nfs/dbraw/zinc/58/66/65/1069586665.db2.gz CBYALAXDQKLISK-KQELZWPXSA-N 2 0 464.636 1.703 20 30 JDEDRP CC[NH+]1CCN([C@@H]2CCN(c3nnc(-c4ccc(C#N)cc4)n3CC[N@H+](C)CCOC)C2)CC1 ZINC001502334878 1070190690 /nfs/dbraw/zinc/19/06/90/1070190690.db2.gz UMBDKHBJYMVXPY-HSZRJFAPSA-N 2 0 466.634 1.611 20 30 JDEDRP COCC[N@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@@H](N2CC[NH+](C(C)C)CC2)C1 ZINC001504853996 1071759895 /nfs/dbraw/zinc/75/98/95/1071759895.db2.gz LILIRCJYWMAHEK-XMMPIXPASA-N 2 0 480.661 2.000 20 30 JDEDRP CC(C)C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C1 ZINC001471107141 1068835821 /nfs/dbraw/zinc/83/58/21/1068835821.db2.gz FKMOKKICSCIXBU-QWFCFKBJSA-N 2 0 463.648 1.338 20 30 JDEDRP C[C@H](C#N)CN(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1C[C@]1(O)CC[N@H+](C)C1 ZINC001508428403 1073222589 /nfs/dbraw/zinc/22/25/89/1073222589.db2.gz VEEXFVPVMQFXSC-BWKNWUBXSA-N 2 0 466.634 1.305 20 30 JDEDRP CC(C)C[NH+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2C[C@]2(O)CC[N@H+](C)C2)CC1 ZINC001509434163 1073616075 /nfs/dbraw/zinc/61/60/75/1073616075.db2.gz SJXKQBLUQJLINM-DEOSSOPVSA-N 2 0 453.591 1.573 20 30 JDEDRP